MMsINC Database Search


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MMsINC code: MMs02024446

Type: Neutral
Formula: C₂₁H₂₄N₂O₃S₂

SMILES:

s1cc(nc1-c1ccccc1)CCNS(=O)(=O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C21H24N2O3S2/c1-2-3-15-26-19-9-11-20(12-10-19)28(24,25)22-14-13-18-16-27-21(23-18)17-7-5-4-6-8-17/h4-12,16,22H,2-3,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1089 kcal/mol

Physical Properties
Molecular Weight: 416.566 g/mol	logS: -5.85502	SlogP: 4.50997	Reactive groups: 0

Topological Properties
Globularity: 0.0499834	Sterimol/B1: 3.58918	Sterimol/B2: 3.7334	Sterimol/B3: 5.41318
Sterimol/B4: 9.81146	Sterimol/L: 17.3301

Surface and Volume Properties
Accessible surface: 722.198	Positive charged surface: 416.082	Negative charged surface: 306.116	Volume: 389.875
Hydrophobic surface: 599.298	Hydrophilic surface: 122.9

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.